In collaboration with Jeffrey Rack’s group (U. New Mexico, formerly Ohio U.), we are using density functional theory to establish photoisomerization mechanisms in photochromic ruthenium sulfoxide complexes.
We have recently evidenced the crucial role of 3MC states in these mechanisms, proposing a complete reaction pathway on the lowest excited triplet potential energy surface. Non adiabatic steps are also involved in these complex processes.
This project has led to 2 publications :
J. Am. Chem. Soc. 2011, 133, 9172 link
Inorg. Chem. 2014, 53, 6752 link